Abstract
Previous experimental work has shown that the EPR spectra of the radicals HOCH 2ĊHCH 2OCH 2CH 3 and HOCH 2ĊHCH 2OCH 2CH 2OH, generated in aqueous solution using a TiCl 3H 2O 2 flow system, display long-range ϵ-CH proton couplings, the first reported for aliphatic radicals. This paper seeks to clarify the assignment by use of detailed INDO-MO calculations on these species considering all possible bond rotations. The results of the calculations demonstrate that these radicals are constrained into analogous low-energy cyclic-type structures, resulting in ϵ-CH proton couplings of about the same size as those found experimentally and due mainly to a spin-polarization mechanism. Geometrical calculations show that, in these cyclic-type structures, the average internuclear distance between the radical center and the ϵ-CH protons in each radical is 3 Å.
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